Ubiquinone Q1

Details

• Internal ID: 23de1262-d194-40e0-bebb-989f6a9c68b0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylquinones > Ubiquinones
• IUPAC Name: 2,3-dimethoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione
• SMILES (Canonical): CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)C
• SMILES (Isomeric): CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)C
• InChI: InChI=1S/C14H18O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6H,7H2,1-5H3
• InChI Key: SOECUQMRSRVZQQ-UHFFFAOYSA-N
• Popularity: 132 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₄
• Molecular Weight: 250.29 g/mol
• Exact Mass: 250.12050905 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.32
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• Coenzyme Q1
• Ubiquinone Q1
• 727-81-1
• Ubiquinone 5
• CoQ1
• Coenzyme Q5
• Ubiquionone 1
• Koenzym Q
• Ubiquinone Q5
• Ubiquinone-Q1
• 2,3-Dimethoxy-5-methyl-6-(3-methyl-2-butenyl)-1,4-benzoquinone
• 2,3-dimethoxy-5-methyl-6-(3-methylbut-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione
• CHEBI:46234
• JR17826E4G
• 2,3-dimethoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione
• 2,5-Cyclohexadiene-1,4-dione, 2,3-dimethoxy-5-methyl-6-(3-methyl-2-butenyl)-
• NSC-268269
• p-Benzoquinone, 2,3-dimethoxy-5-methyl-6-(3-methyl-2-butenyl)-
• Ubiquinone 1
• mitoquinones
• Ubichinon
• a ubiquinone
• UNII-JR17826E4G
• Coenzymes Q
• Coenzym Q
• MFCD00274412
• NSC 268269
• mitochondrial ubiquinone
• mitochondrial ubiquinones
• Coenzyme Q1, >=95%
• CO-Q1
• SCHEMBL1129498
• CHEMBL1236594
• BDBM16100
• CHEBI:16389
• DTXSID10223001
• SOECUQMRSRVZQQ-UHFFFAOYSA-N
• NSC268269
• AKOS040744384
• DB08689
• J93.220E
• HY-113449
• CS-0059593
• Q27097877
• 2-ISOPENTENYL-5,6-DIMETHOXY-3-METHYL-P-BENZOQUINONE
• 2,3-dimethoxy-5-methyl-6-(3-methylbut-2-enyl)benzo-1,4-quinone
• 2,3-dimethoxy-5-methyl-6-(3-methylbut-2-en-1-yl)-1,4-benzoquinone
• 2,3-dimethoxy-5-methyl-6-(3-methyl-2-butenyl)-2,5-cyclohexadiene-1,4-dione
• 2,5-CYCLOHEXADIENE-1,4-DIONE, 2,3-DIMETHOXY-5-METHYL-6-(3-METHYL-2-BUTEN-1-YL)-
• 2,5-Cyclohexadiene-1,4-dione, 2,3-dimethoxy-5-methyl-6-(3-methyl-2-butenyl)- (9CI)
• p-Benzoquinone, 2,3-dimethoxy-5-methyl-6-(3-methyl-2-butenyl)- (6CI,7CI,8CI)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9930	99.30%
Caco-2	+	0.8480	84.80%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8149	81.49%
OATP2B1 inhibitior	-	0.8610	86.10%
OATP1B1 inhibitior	+	0.9455	94.55%
OATP1B3 inhibitior	+	0.9542	95.42%
MATE1 inhibitior	-	0.6600	66.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.6926	69.26%
P-glycoprotein inhibitior	-	0.8863	88.63%
P-glycoprotein substrate	-	0.9472	94.72%
CYP3A4 substrate	-	0.6027	60.27%
CYP2C9 substrate	-	0.7821	78.21%
CYP2D6 substrate	-	0.8429	84.29%
CYP3A4 inhibition	-	0.8896	88.96%
CYP2C9 inhibition	-	0.8650	86.50%
CYP2C19 inhibition	-	0.6079	60.79%
CYP2D6 inhibition	-	0.8323	83.23%
CYP1A2 inhibition	-	0.7714	77.14%
CYP2C8 inhibition	-	0.9774	97.74%
CYP inhibitory promiscuity	-	0.6792	67.92%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6925	69.25%
Carcinogenicity (trinary)	Non-required	0.6733	67.33%
Eye corrosion	-	0.9084	90.84%
Eye irritation	+	0.9472	94.72%
Skin irritation	-	0.7012	70.12%
Skin corrosion	-	0.9801	98.01%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4605	46.05%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	+	0.6579	65.79%
skin sensitisation	-	0.5576	55.76%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	+	0.6470	64.70%
Acute Oral Toxicity (c)	III	0.5413	54.13%
Estrogen receptor binding	-	0.4874	48.74%
Androgen receptor binding	-	0.5355	53.55%
Thyroid receptor binding	-	0.7278	72.78%
Glucocorticoid receptor binding	-	0.7208	72.08%
Aromatase binding	-	0.6385	63.85%
PPAR gamma	-	0.6548	65.48%
Honey bee toxicity	-	0.8983	89.83%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	+	0.9511	95.11%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.64%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.08%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.90%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	89.88%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.26%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.24%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.71%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.61%	96.95%
CHEMBL1937	Q92769	Histone deacetylase 2	81.41%	94.75%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.25%	97.21%

Plants that contains it

• Solanum lycopersicum

Cross-Links

• PubChem: 4462
• LOTUS: LTS0159026
• wikiData: Q27097877